(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid

C21H18BrCl2F3N2O3 — CID 87627410

IUPAC(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18BrCl2F3N2O3/c1-28(19(30)12-6-13(21(25,26)27)9-14(22)7-12)18-4-5-29(20(31)32)10-15(18)11-2-3-16(23)17(24)8-11/h2-3,6-9,15,18H,4-5,10H2,1H3,(H,31,32)/t15-,18+/m0/s1
InChIKeyDWRKDXGEGKFEFK-MAUKXSAKSA-N
MW554.19 g/mol
LogP6.38
Rot. Bonds3

About (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid

(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid (PubChem CID 87627410) has the molecular formula C21H18BrCl2F3N2O3 and a molecular weight of 554.19 g/mol. Its IUPAC name is (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
PubChem CID87627410
Molecular FormulaC21H18BrCl2F3N2O3
Molecular Weight554.19 g/mol
Exact Mass551.98
IUPAC Name(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid
SMILESCN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H18BrCl2F3N2O3/c1-28(19(30)12-6-13(21(25,26)27)9-14(22)7-12)18-4-5-29(20(31)32)10-15(18)11-2-3-16(23)17(24)8-11/h2-3,6-9,15,18H,4-5,10H2,1H3,(H,31,32)/t15-,18+/m0/s1
InChIKeyDWRKDXGEGKFEFK-MAUKXSAKSA-N
XLogP6.38
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.19
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid (CID 87627410) is (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid is CN(C(=O)c1cc(Br)cc(C(F)(F)F)c1)[C@@H]1CCN(C(=O)O)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
The InChIKey is DWRKDXGEGKFEFK-MAUKXSAKSA-N. The full InChI is InChI=1S/C21H18BrCl2F3N2O3/c1-28(19(30)12-6-13(21(25,26)27)9-14(22)7-12)18-4-5-29(20(31)32)10-15(18)11-2-3-16(23)17(24)8-11/h2-3,6-9,15,18H,4-5,10H2,1H3,(H,31,32)/t15-,18+/m0/s1.
What are the key properties of (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid?
(3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid has a molecular weight of 554.19 g/mol, XLogP of 6.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[[3-bromo-5-(trifluoromethyl)benzoyl]-methylamino]-3-(3,4-dichlorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87627410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).